Chemical Components in the PDB

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NLZ : Summary

Code

NLZ

One-letter code

X

Molecule name

2,4-bis(oxidanyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,4-bis(oxidanyl)benzamide

Formula

C7 H7 N O3

Formal charge

0

Molecular weight

153.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(O)cc1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1O)O)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(O)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1O)O)C(=O)N

IUPAC InChI

InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)

IUPAC InChI key

IIUJCQYKTGNRHH-UHFFFAOYSA-N
NLZ

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-06

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned



NLZ : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 2.057 0.306 0.013
2 O08 O O1 N N N 0 0.634 -2.135 0.026
3 C07 C C2 N Y N 0 -0.078 -0.981 0.008
4 C06 C C3 N Y N 0 -1.462 -1.019 0.002
5 C05 C C4 N Y N 0 -2.188 0.162 -0.016
6 O09 O O2 N N N 0 -3.545 0.121 -0.022
7 C04 C C5 N Y N 0 -1.532 1.39 -0.028
8 C03 C C6 N Y N 0 -0.157 1.44 -0.023
9 C02 C C7 N Y N 0 0.585 0.256 0.001
10 O11 O O3 N N N 0 2.7 -0.726 0.024
11 N01 N N1 N N N 0 2.691 1.495 0.007
12 H08 H H1 N N N 0 0.845 -2.481 -0.852
13 H06 H H2 N N N 0 -1.976 -1.969 0.012
14 H09 H H3 N N N 0 -3.942 0.121 0.86
15 H04 H H4 N N N 0 -2.105 2.305 -0.042
16 H03 H H5 N N N 0 0.348 2.395 -0.033
17 H01 H H6 N N N 0 2.178 2.318 -0.006
18 H1A H H7 N N N 0 3.661 1.528 0.015



NLZ : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O08 C07 O C sing 1.36 N N
2 O11 C10 O C doub 1.22 N N
3 C07 C06 C C doub 1.38 N Y
4 C07 C02 C C sing 1.4 N Y
5 C06 C05 C C sing 1.39 N Y
6 C10 C02 C C sing 1.47 N N
7 C10 N01 C N sing 1.35 N N
8 C02 C03 C C doub 1.4 N Y
9 C05 O09 C O sing 1.36 N N
10 C05 C04 C C doub 1.39 N Y
11 C03 C04 C C sing 1.38 N Y
12 O08 H08 O H sing 0.97 N N
13 C06 H06 C H sing 1.08 N N
14 O09 H09 O H sing 0.97 N N
15 C04 H04 C H sing 1.08 N N
16 C03 H03 C H sing 1.08 N N
17 N01 H01 N H sing 0.97 N N
18 N01 H1A N H sing 0.97 N N



NLZ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
NLZ 6tn0 Open in New Window Bound ligand 1 1
NLZ 6tn4 Open in New Window Bound ligand 1 1